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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:20:46 UTC

Update Date

2021-09-26 23:03:57 UTC

HMDB ID

HMDB0251751

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ellipticine

Description

ellipticine, also known as NSC 71795, belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. ellipticine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on ellipticine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ellipticine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ellipticine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251751
     RDKit          3D
Ellipticine
 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.7665    2.7302    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    1.3066    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2698   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.5763   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.4920   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -1.7572   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -2.0554   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -1.0440   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.3413    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -2.7156    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.2659    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.0273    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.8811    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.1523    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.5121    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    0.5526    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.7852    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -1.1772    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.2110    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    3.3286    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    2.9347    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    3.0389   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.5929   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.3358   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1225   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -3.4338   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -2.8597   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -2.9379    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.9181    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.5845    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.8978    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.5411    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -2.2282    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12  2  1  0
 19 14  1  0
  8  3  1  0
 19 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END


  Mrv1533004171503122D          

 19 22  0  0  0  0            999 V2000
    3.4623    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8119   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990    1.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 11 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251751

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3

> <INCHI_KEY>
CTSPAMFJBXKSOY-UHFFFAOYSA-N

> <FORMULA>
C17H14N2

> <MOLECULAR_WEIGHT>
246.313

> <EXACT_MASS>
246.115698459

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.241839242347783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,11-dimethyl-6H-pyrido[4,3-b]carbazole

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.8895327976666665

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.044886967101736

> <JCHEM_PKA_STRONGEST_BASIC>
5.123435947070323

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
77.84790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ellipticine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251751
     RDKit          3D
Ellipticine
 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.7665    2.7302    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    1.3066    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2698   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.5763   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.4920   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -1.7572   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -2.0554   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -1.0440   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.3413    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -2.7156    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.2659    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.0273    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.8811    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.1523    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.5121    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    0.5526    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.7852    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -1.1772    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.2110    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    3.3286    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    2.9347    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    3.0389   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.5929   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.3358   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1225   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -3.4338   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -2.8597   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -2.9379    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.9181    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.5845    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.8978    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.5411    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -2.2282    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12  2  1  0
 19 14  1  0
  8  3  1  0
 19 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.463   4.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.159   2.806   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.315   1.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.774   2.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.930   1.262   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.627  -0.248   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.167  -0.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.012   0.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.552  -0.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.249  -1.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.397   0.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.867   0.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.976  -0.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.442  -0.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.200   0.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.692   2.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.225   2.026   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.358   3.069   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.700   2.314   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    2   11                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    HMDB0251751
HETATM    1  C1  UNL     1      -1.767   2.730   0.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.347   1.307   0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.227   0.270  -0.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.568   0.576  -0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.431  -0.492  -0.171  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.999  -1.757  -0.168  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.666  -2.055  -0.108  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.745  -1.044  -0.050  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.400  -1.341   0.010  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.128  -2.716   0.013  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.492  -0.266   0.067  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.003   1.027   0.062  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.065   1.881   0.125  1.00  0.00           N  
HETATM   14  C12 UNL     1       2.192   1.152   0.169  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.516   1.512   0.238  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.505   0.553   0.273  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.168  -0.785   0.238  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.821  -1.177   0.167  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.872  -0.211   0.134  1.00  0.00           C  
HETATM   20  H1  UNL     1      -0.923   3.329   0.396  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.611   2.935   0.691  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.934   3.039  -1.030  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.896   1.593  -0.118  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.517  -0.336  -0.221  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.402  -3.123  -0.109  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.682  -3.434  -0.059  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.759  -2.860  -0.892  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.671  -2.938   0.964  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.059   2.918   0.139  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.771   2.585   0.265  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.521   0.898   0.327  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.923  -1.541   0.264  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.647  -2.228   0.145  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   12
CONECT    3    4    8
CONECT    4    5    5   23
CONECT    5    6   24
CONECT    6    7    7
CONECT    7    8   25
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   26   27   28
CONECT   11   12   12   19
CONECT   12   13
CONECT   13   14   29
CONECT   14   15   15   19
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18   32
CONECT   18   19   19   33
END

HMDB0251751
     RDKit          3D
Ellipticine
 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.7665    2.7302    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    1.3066    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2698   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.5763   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4310   -0.4920   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -1.7572   -0.1677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658   -2.0554   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -1.0440   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -1.3413    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -2.7156    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.2659    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    1.0273    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.8811    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.1523    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.5121    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    0.5526    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.7852    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -1.1772    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.2110    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    3.3286    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    2.9347    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    3.0389   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958    1.5929   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.3358   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -3.1225   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -3.4338   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -2.8597   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -2.9379    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    2.9181    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    2.5845    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    0.8978    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.5411    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -2.2282    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12  2  1  0
 19 14  1  0
  8  3  1  0
 19 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Elliptisine	ChEBI
NSC 71795	ChEBI
NSC-71795	ChEBI
Ellipticine tartrate	MeSH
5,11-Dimethyl-6H-pyrido(4,3-b)carbazole	MeSH
Ellipticine hydrochloride	MeSH

Chemical Formula

C₁₇H₁₄N₂

Average Molecular Weight

246.313

Monoisotopic Molecular Weight

246.115698459

IUPAC Name

5,11-dimethyl-6H-pyrido[4,3-b]carbazole

Traditional Name

ellipticine

CAS Registry Number

Not Available

SMILES

CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1

InChI Identifier

InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3

InChI Key

CTSPAMFJBXKSOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Isoquinoline
Indole
Benzenoid
Pyridine
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:4776 )
indole alkaloid (CHEBI:4776 )
organonitrogen heterocyclic compound (CHEBI:4776 )
polycyclic heteroarene (CHEBI:4776 )
Indole alkaloids (C09154 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	3.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	5.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	77.85 m³·mol⁻¹	ChemAxon
Polarizability	28.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	158.642	30932474
DeepCCS	[M-H]-	156.272	30932474
DeepCCS	[M-2H]-	189.288	30932474
DeepCCS	[M+Na]+	164.723	30932474
AllCCS	[M+H]+	155.5	32859911
AllCCS	[M+H-H2O]+	151.4	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	164.2	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ellipticine	CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1	3762.3	Standard polar	33892256
Ellipticine	CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1	2481.2	Standard non polar	33892256
Ellipticine	CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1	3059.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ellipticine,1TMS,isomer #1	CC1=C2C=NC=CC2=C(C)C2=C1C1=CC=CC=C1N2[Si](C)(C)C	2871.1	Semi standard non polar	33892256
Ellipticine,1TMS,isomer #1	CC1=C2C=NC=CC2=C(C)C2=C1C1=CC=CC=C1N2[Si](C)(C)C	2409.2	Standard non polar	33892256
Ellipticine,1TMS,isomer #1	CC1=C2C=NC=CC2=C(C)C2=C1C1=CC=CC=C1N2[Si](C)(C)C	2935.3	Standard polar	33892256
Ellipticine,1TBDMS,isomer #1	CC1=C2C=NC=CC2=C(C)C2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3063.9	Semi standard non polar	33892256
Ellipticine,1TBDMS,isomer #1	CC1=C2C=NC=CC2=C(C)C2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	2594.5	Standard non polar	33892256
Ellipticine,1TBDMS,isomer #1	CC1=C2C=NC=CC2=C(C)C2=C1C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C	3004.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ellipticine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fsj-0390000000-a8be69f8a7d26936ffe0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ellipticine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Negative-QTOF	splash10-0002-0090000000-28f362297e2fc8d003b6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 30V, Positive-QTOF	splash10-001i-0090000000-ddfe1d038055b25507d2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 50V, Positive-QTOF	splash10-0f89-0090000000-771d4a358409279e9a8a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 30V, Negative-QTOF	splash10-0002-0090000000-1d6cee6db673b5727d51	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Positive-QTOF	splash10-0002-0090000000-d43f64bf84c9df48826f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 50V, Positive-QTOF	splash10-001i-0190000000-7c075775fec339d4204e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 6V, Positive-QTOF	splash10-0002-0090000000-f80c108efe3b3186d509	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Negative-QTOF	splash10-0002-0090000000-3ff7682ae0d6b0505f01	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Negative-QTOF	splash10-0002-0090000000-d2f38bf7fa6fa57ab8e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Negative-QTOF	splash10-0002-0090000000-ab4a2e464e393340ed27	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 6V, Positive-QTOF	splash10-001i-0190000000-af492f682c399a79b9ce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 6V, Positive-QTOF	splash10-001i-0090000000-332e4b0dfb2a142360b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Positive-QTOF	splash10-0002-0090000000-3b2e614126135bd386eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 30V, Positive-QTOF	splash10-001i-0090000000-9bb127ee10e284a32aa1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Negative-QTOF	splash10-0002-0090000000-8c134a2002833897a8f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Positive-QTOF	splash10-0002-0090000000-080709adef259b4b8bdb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 50V, Positive-QTOF	splash10-001i-0190000000-dbb6ec0db07be1eb4631	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 30V, Negative-QTOF	splash10-0005-0090000000-d554314fe0fb1ffe2e7d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 30V, Negative-QTOF	splash10-0005-0090000000-09fd0e36ad1f84501d7b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 6V, Positive-QTOF	splash10-001i-0190000000-afb0961818944e07d98d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Positive-QTOF	splash10-0002-0090000000-8987a9d70990c3998abe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Positive-QTOF	splash10-0002-0090000000-9e533fb26dfc5cc676eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 30V, Positive-QTOF	splash10-001i-0090000000-cd7081dd9b45d9cb08ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 10V, Positive-QTOF	splash10-0002-0090000000-c1429983247ca3912c38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ellipticine 6V, Positive-QTOF	splash10-0002-0090000000-19c4e89ae112e8c2c43e	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001716

Chemspider ID

3100

KEGG Compound ID

C09154

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ellipticine

METLIN ID

Not Available

PubChem Compound

3213

PDB ID

Not Available

ChEBI ID

4776

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1242521

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ellipticine (HMDB0251751)

MOL for HMDB0251751 (Ellipticine)

3D MOL for HMDB0251751 (Ellipticine)

3D SDF for HMDB0251751 (Ellipticine)

3D-SDF for HMDB0251751 (Ellipticine)

PDB for HMDB0251751 (Ellipticine)

3D PDB for HMDB0251751 (Ellipticine)

SMILES for HMDB0251751 (Ellipticine)

INCHI for HMDB0251751 (Ellipticine)

Structure for HMDB0251751 (Ellipticine)

3D Structure for HMDB0251751 (Ellipticine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra